Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCCCON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1csc(N)n1
InChiKey
RNDYODVBUVPBSF-LNUXAPHWSA-N
Route Content Hash
b42618a9cdd0bfe2d31bed151f903fcb3b637bd6f744d563e990d68409eaf723
Route Signature
f66d1ad33cea84d9bb70454fb22d1daad34ff2f8ad543263bc458b15719f4fbb
Synthesis route with 8 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc045q00k43oddwb4dn1rr",
"signature": "f66d1ad33cea84d9bb70454fb22d1daad34ff2f8ad543263bc458b15719f4fbb",
"contentHash": "b42618a9cdd0bfe2d31bed151f903fcb3b637bd6f744d563e990d68409eaf723",
"length": 8,
"isConvergent": false
},
"target": {
"id": "cmisc045q00k33odd6x6oiscy",
"benchmarkSetId": "cmisc03z600003oddt8xnrkvq",
"targetId": "n5-03821",
"moleculeId": "rfo0nljx60f5c4n90cq5gl33",
"routeLength": 8,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "rfo0nljx60f5c4n90cq5gl33",
"inchikey": "RNDYODVBUVPBSF-LNUXAPHWSA-N",
"smiles": "CCCCON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1csc(N)n1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc045r00k53odd3wscmwbo",
"routeId": "cmisc045q00k43oddwb4dn1rr",
"moleculeId": "rfo0nljx60f5c4n90cq5gl33",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04604456;;149447\",\"rsmi\":\"O=C[NH:28][c:27]1[s:26][cH:25][c:24]([C:7](=[N:6][O:5][CH2:4][CH2:3][CH2:2][CH3:1])[C:8](=[O:9])[NH:10][CH:11]2[C:12](=[O:13])[N:14]3[C:15]([C:16](=[O:17])[OH:18])=[C:19]([Cl:20])[CH2:21][S:22][C@H:23]23)[n:29]1>CO.Cl>[CH3:1][CH2:2][CH2:3][CH2:4][O:5][N:6]=[C:7]([C:8](=[O:9])[NH:10][CH:11]1[C:12](=[O:13])[N:14]2[C:15]([C:16](=[O:17])[OH:18])=[C:19]([Cl:20])[CH2:21][S:22][C@H:23]12)[c:24]1[cH:25][s:26][c:27]([NH2:28])[n:29]1\"}",
"molecule": {
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"inchikey": "RNDYODVBUVPBSF-LNUXAPHWSA-N",
"smiles": "CCCCON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1csc(N)n1"
},
"children": [
{
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"template": null,
"metadata": "{\"ID\":\"US04604456;;149446\",\"rsmi\":\"O=[N+]([O-])c1ccc(C[O:18][C:16]([C:15]2=[C:19]([Cl:20])[CH2:21][S:22][C@@H:23]3[CH:11]([NH:10][C:8]([C:7](=[N:6][O:5][CH2:4][CH2:3][CH2:2][CH3:1])[c:24]4[cH:25][s:26][c:27]([NH:28][CH:29]=[O:30])[n:31]4)=[O:9])[C:12](=[O:13])[N:14]23)=[O:17])cc1>C.C1CCOC1.CC(=O)O.CO.O.[Pd]>[CH3:1][CH2:2][CH2:3][CH2:4][O:5][N:6]=[C:7]([C:8](=[O:9])[NH:10][CH:11]1[C:12](=[O:13])[N:14]2[C:15]([C:16](=[O:17])[OH:18])=[C:19]([Cl:20])[CH2:21][S:22][C@H:23]12)[c:24]1[cH:25][s:26][c:27]([NH:28][CH:29]=[O:30])[n:31]1\"}",
"molecule": {
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},
"children": [
{
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"template": null,
"metadata": "{\"ID\":\"US04604456;;149445\",\"rsmi\":\"O[C:8]([C:7](=[N:6][O:5][CH2:4][CH2:3][CH2:2][CH3:1])[c:34]1[cH:35][s:36][c:37]([NH:38][CH:39]=[O:40])[n:41]1)=[O:9].[NH2:10][CH:11]1[C:12](=[O:13])[N:14]2[C:15]([C:16](=[O:17])[O:18][CH2:19][c:20]3[cH:21][cH:22][c:23]([N+:24](=[O:25])[O-:26])[cH:27][cH:28]3)=[C:29]([Cl:30])[CH2:31][S:32][C@H:33]12>CCOC(C)=O.CN(C)C=O.C[Si](C)(C)C(C(N)=O)[Si](C)(C)C.C[Si](C)(C)CC(N)=O.O=P(Cl)(Cl)Cl>[CH3:1][CH2:2][CH2:3][CH2:4][O:5][N:6]=[C:7]([C:8](=[O:9])[NH:10][CH:11]1[C:12](=[O:13])[N:14]2[C:15]([C:16](=[O:17])[O:18][CH2:19][c:20]3[cH:21][cH:22][c:23]([N+:24](=[O:25])[O-:26])[cH:27][cH:28]3)=[C:29]([Cl:30])[CH2:31][S:32][C@H:33]12)[c:34]1[cH:35][s:36][c:37]([NH:38][CH:39]=[O:40])[n:41]1\"}",
"molecule": {
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"inchikey": "SNWXBCZBRYZWIU-LMNIDFBRSA-N",
"smiles": "CCCCON=C(C(=O)NC1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(Cl)CS[C@H]12)c1csc(NC=O)n1"
},
"children": [
{
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"metadata": "{\"ID\":\"US04604456;;149341\",\"rsmi\":\"O[CH:16]=[O:17].[CH3:1][CH2:2][CH2:3][CH2:4][O:5][N:6]=[C:7]([C:8](=[O:9])[OH:10])[c:11]1[cH:12][s:13][c:14]([NH2:15])[n:18]1>CC(=O)OC(C)=O>[CH3:1][CH2:2][CH2:3][CH2:4][O:5][N:6]=[C:7]([C:8](=[O:9])[OH:10])[c:11]1[cH:12][s:13][c:14]([NH:15][CH:16]=[O:17])[n:18]1\"}",
"molecule": {
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"inchikey": "NVIASKNPYJLAOX-UHFFFAOYSA-N",
"smiles": "CCCCON=C(C(=O)O)c1csc(NC=O)n1"
},
"children": [
{
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"parentId": "cmisc045r00k83oddyhheo521",
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"metadata": "{\"ID\":\"US04604456;;149340\",\"rsmi\":\"CC[O:10][C:8]([C:7](=[N:6][O:5][CH2:4][CH2:3][CH2:2][CH3:1])[c:11]1[cH:12][s:13][c:14]([NH2:15])[n:16]1)=[O:9]>C1CCOC1.CO.[Na+].O>[CH3:1][CH2:2][CH2:3][CH2:4][O:5][N:6]=[C:7]([C:8](=[O:9])[OH:10])[c:11]1[cH:12][s:13][c:14]([NH2:15])[n:16]1\"}",
"molecule": {
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"inchikey": "LBCGGKOBNAQPRD-UHFFFAOYSA-N",
"smiles": "CCCCON=C(C(=O)O)c1csc(N)n1"
},
"children": [
{
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"metadata": "{\"ID\":\"US04604456;;149339\",\"rsmi\":\"O=[C:13]([C:7](=[N:6][O:5][CH2:4][CH2:3][CH2:2][CH3:1])[C:8](=[O:9])[O:10][CH2:11][CH3:12])[CH2:14]Cl.[S:15]=[C:16]([NH2:17])[NH2:18]>CC(=O)O.CCO.O.O=C(O)O.[Na+].[Na+].[Na+]>[CH3:1][CH2:2][CH2:3][CH2:4][O:5][N:6]=[C:7]([C:8](=[O:9])[O:10][CH2:11][CH3:12])[c:13]1[cH:14][s:15][c:16]([NH2:17])[n:18]1\"}",
"molecule": {
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"smiles": "CCCCON=C(C(=O)OCC)c1csc(N)n1"
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{
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"metadata": "{\"ID\":\"US04604456;;149338\",\"rsmi\":\"O=S(=O)(Cl)[Cl:11].[CH3:1][CH2:2][CH2:3][CH2:4][O:5][N:6]=[C:7]([C:8](=[O:9])[CH3:10])[C:12](=[O:13])[O:14][CH2:15][CH3:16]>CC(=O)O.O>[CH3:1][CH2:2][CH2:3][CH2:4][O:5][N:6]=[C:7]([C:8](=[O:9])[CH2:10][Cl:11])[C:12](=[O:13])[O:14][CH2:15][CH3:16]\"}",
"molecule": {
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{
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"metadata": "{\"ID\":\"US04604456;;149337\",\"rsmi\":\"I[CH2:4][CH2:3][CH2:2][CH3:1].[OH:5][N:6]=[C:7]([C:8]([CH3:9])=[O:10])[C:11](=[O:12])[O:13][CH2:14][CH3:15]>CC(C)=O.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][CH2:3][CH2:4][O:5][N:6]=[C:7]([C:8]([CH3:9])=[O:10])[C:11](=[O:12])[O:13][CH2:14][CH3:15]\"}",
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{
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{
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{
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{
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{
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]
}
}